CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6198_p7 (2724)

Formula C₄H₇NO₂

MW 101.1

InChIKey IADUEWIQBXOCDZ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP -0.0241

PSA 53.91

MR 28.6792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.68359

PM7_Total_Energy_ev -1360.92121

PM7_Electronic_Energy_ev -5460.54492

PM7_Dipole_Debye 11.89487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 130.09

PM7_COSMO_Volue_cubic_ang 119.61

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 2.313500108108108

OPENEYE_Name (2~{S})-azetidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC[NH2+]1)[O-]

Canonical_SMILES OC(=O)[C@@H]1CC[NH2+]1

InChI 1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:14cCCCCN+OO-HHHHHHH/rB:;s2;s1s2;s3s4;d1;s1;s2;s2;s3;s3;s4;s5;s5;/rC:1.9999,-.0102,0;;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;2.4955,-.8788,0;2.5043,.8533,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.0076,1.4948,0;1.505,.9922,0;

Duplicates ChEBI6198_p7;ChEBI38108_s0_p7;ChEBI38109_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p7.sdf

Formula	C₄H₇NO₂
MW	101.1
InChIKey	IADUEWIQBXOCDZ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	-0.0241
PSA	53.91
MR	28.6792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.68359
PM7_Total_Energy_ev	-1360.92121
PM7_Electronic_Energy_ev	-5460.54492
PM7_Dipole_Debye	11.89487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	130.09
PM7_COSMO_Volue_cubic_ang	119.61
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	2.313500108108108
OPENEYE_Name	(2~{S})-azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC[NH2+]1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CC[NH2+]1
InChI	1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:14cCCCCN+OO-HHHHHHH/rB:;s2;s1s2;s3s4;d1;s1;s2;s2;s3;s3;s4;s5;s5;/rC:1.9999,-.0102,0;;.0051,.9999,0;.9999,-.0051,0;1.005,.9948,0;2.4955,-.8788,0;2.5043,.8533,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;1.0076,1.4948,0;1.505,.9922,0;
Duplicates	ChEBI6198_p7;ChEBI38108_s0_p7;ChEBI38109_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6198_p7.sdf